3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide

C41H69Br5Cl2O31P8 — CID 157181118

IUPAC3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide
SMILESBr.C=CCO.C=CCOP1(=O)OCC2(CO1)COP(=O)(OCC=C)OC2.C=CCOP1(=O)OCC2(CO1)COP(=O)(OCC=C)OC2.O=P1(Cl)OCC2(CO1)COP(=O)(Cl)OC2.O=P1(OCC(Br)CBr)OCC2(CO1)COP(=O)(OCC(Br)CBr)OC2
InChIInChI=1S/C11H18Br4O8P2.2C11H18O8P2.C5H8Cl2O6P2.C3H6O.BrH/c12-1-9(14)3-18-24(16)20-5-11(6-21-24)7-22-25(17,23-8-11)19-4-10(15)2-13;2*1-3-5-14-20(12)16-7-11(8-17-20)9-18-21(13,19-10-11)15-6-4-2;6-14(8)10-1-5(2-11-14)3-12-15(7,9)13-4-5;1-2-3-4;/h9-10H,1-8H2;2*3-4H,1-2,5-10H2;1-4H2;2,4H,1,3H2;1H
InChIKeyFWJZPWISSZEWMH-UHFFFAOYSA-N
MW1776.19 g/mol
LogP13.51
Rot. Bonds21

About 3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide

3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide (PubChem CID 157181118) has the molecular formula C41H69Br5Cl2O31P8 and a molecular weight of 1776.19 g/mol. Its IUPAC name is 3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide.

Molecular Properties

Compound Name3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide
PubChem CID157181118
Molecular FormulaC41H69Br5Cl2O31P8
Molecular Weight1776.19 g/mol
Exact Mass1769.70
IUPAC Name3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide
SMILESBr.C=CCO.C=CCOP1(=O)OCC2(CO1)COP(=O)(OCC=C)OC2.C=CCOP1(=O)OCC2(CO1)COP(=O)(OCC=C)OC2.O=P1(Cl)OCC2(CO1)COP(=O)(Cl)OC2.O=P1(OCC(Br)CBr)OCC2(CO1)COP(=O)(OCC(Br)CBr)OC2
InChIInChI=1S/C11H18Br4O8P2.2C11H18O8P2.C5H8Cl2O6P2.C3H6O.BrH/c12-1-9(14)3-18-24(16)20-5-11(6-21-24)7-22-25(17,23-8-11)19-4-10(15)2-13;2*1-3-5-14-20(12)16-7-11(8-17-20)9-18-21(13,19-10-11)15-6-4-2;6-14(8)10-1-5(2-11-14)3-12-15(7,9)13-4-5;1-2-3-4;/h9-10H,1-8H2;2*3-4H,1-2,5-10H2;1-4H2;2,4H,1,3H2;1H
InChIKeyFWJZPWISSZEWMH-UHFFFAOYSA-N
XLogP13.51
TPSA359.85 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001776.19
LogP ≤ 513.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide?
The IUPAC name of 3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide (CID 157181118) is 3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide.
What is the SMILES notation for 3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide?
The canonical SMILES for 3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide is Br.C=CCO.C=CCOP1(=O)OCC2(CO1)COP(=O)(OCC=C)OC2.C=CCOP1(=O)OCC2(CO1)COP(=O)(OCC=C)OC2.O=P1(Cl)OCC2(CO1)COP(=O)(Cl)OC2.O=P1(OCC(Br)CBr)OCC2(CO1)COP(=O)(OCC(Br)CBr)OC2.
What is the InChIKey of 3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide?
The InChIKey is FWJZPWISSZEWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Br4O8P2.2C11H18O8P2.C5H8Cl2O6P2.C3H6O.BrH/c12-1-9(14)3-18-24(16)20-5-11(6-21-24)7-22-25(17,23-8-11)19-4-10(15)2-13;2*1-3-5-14-20(12)16-7-11(8-17-20)9-18-21(13,19-10-11)15-6-4-2;6-14(8)10-1-5(2-11-14)3-12-15(7,9)13-4-5;1-2-3-4;/h9-10H,1-8H2;2*3-4H,1-2,5-10H2;1-4H2;2,4H,1,3H2;1H.
What are the key properties of 3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide?
3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide has a molecular weight of 1776.19 g/mol, XLogP of 13.51, 21 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(2,3-dibromopropoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;bis(3,9-bis(prop-2-enoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide);3,9-dichloro-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide;prop-2-en-1-ol;hydrobromide is sourced from PubChem (CID 157181118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).